PC-Compounds ::= { { id { id cid 71562087 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, element { cl, s, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26, 26, 26, 27, 28 }, aid2 { 19, 22, 24, 13, 14, 12, 38, 16, 23, 17, 41, 21, 29, 48, 29, 15, 21, 37, 24, 28, 13, 17, 30, 31, 32, 18, 19, 16, 20, 18, 33, 34, 35, 20, 36, 22, 39, 40, 42, 43, 44, 25, 27, 45, 27, 28, 29, 46, 47 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 13, bottom 17, below 30, parity clockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -43036, 10, -4 }, { 32562, 10, -4 }, { -55332, 10, -4 }, { -75021, 10, -4 }, { -14755, 10, -4 }, { -98225, 10, -4 }, { 4845, 10, -4 }, { 85808, 10, -4 }, { 97243, 10, -4 }, { -473, 10, -4 }, { 49767, 10, -4 }, { -76926, 10, -4 }, { -63302, 10, -4 }, { -41814, 10, -4 }, { -14269, 10, -4 }, { -21227, 10, -4 }, { -85788, 10, -4 }, { -34998, 10, -4 }, { -34856, 10, -4 }, { -21084, 10, -4 }, { 8016, 10, -4 }, { 22443, 10, -4 }, { -22687, 10, -4 }, { 48895, 10, -4 }, { 59732, 10, -4 }, { 7357, 10, -3 }, { 7227, 10, -3 }, { 62115, 10, -4 }, { 86528, 10, -4 }, { -8185, 10, -3 }, { -64529, 10, -4 }, { -58322, 10, -4 }, { -81253, 10, -4 }, { -87703, 10, -4 }, { -409, 10, -2 }, { -16304, 10, -4 }, { 3754, 10, -4 }, { -70505, 10, -4 }, { 25543, 10, -4 }, { 23541, 10, -4 }, { -10365, 10, -3 }, { -15936, 10, -4 }, { -27167, 10, -4 }, { -30112, 10, -4 }, { 58682, 10, -4 }, { 80906, 10, -4 }, { 62218, 10, -4 }, { 94614, 10, -4 } }, y { { -27246, 10, -4 }, { -14659, 10, -4 }, { -705, 10, -4 }, { -11676, 10, -4 }, { 24031, 10, -4 }, { 2812, 10, -4 }, { -21587, 10, -4 }, { 17007, 10, -4 }, { 4795, 10, -4 }, { 81, 10, -3 }, { 119, 10, -3 }, { 986, 10, -4 }, { 7481, 10, -4 }, { -512, 10, -4 }, { 474, 10, -4 }, { 12094, 10, -4 }, { 9482, 10, -4 }, { 116, 10, -2 }, { -12133, 10, -4 }, { -1164, 10, -3 }, { -9818, 10, -4 }, { -5492, 10, -4 }, { 35371, 10, -4 }, { -816, 10, -3 }, { -12832, 10, -4 }, { 2067, 10, -4 }, { -757, 10, -3 }, { 6073, 10, -4 }, { 7753, 10, -4 }, { -1083, 10, -4 }, { 17294, 10, -4 }, { 8835, 10, -4 }, { 10835, 10, -4 }, { 19284, 10, -4 }, { 20272, 10, -4 }, { -20986, 10, -4 }, { 1001, 10, -3 }, { -10136, 10, -4 }, { -7746, 10, -4 }, { 526, 10, -3 }, { 8466, 10, -4 }, { 4398, 10, -3 }, { 34308, 10, -4 }, { 37621, 10, -4 }, { -20354, 10, -4 }, { -11095, 10, -4 }, { 13531, 10, -4 }, { 20775, 10, -4 } }, z { { 1705, 10, -4 }, { 706, 10, -3 }, { 8728, 10, -4 }, { -8272, 10, -4 }, { 6771, 10, -4 }, { -12798, 10, -4 }, { -4833, 10, -4 }, { -15175, 10, -4 }, { 211, 10, -4 }, { 66, 10, -4 }, { -6076, 10, -4 }, { -1916, 10, -4 }, { 232, 10, -4 }, { 6546, 10, -4 }, { 2226, 10, -4 }, { 5565, 10, -4 }, { -10929, 10, -4 }, { 7724, 10, -4 }, { 3209, 10, -4 }, { 1051, 10, -4 }, { -3299, 10, -4 }, { -4811, 10, -4 }, { 10215, 10, -4 }, { 365, 10, -3 }, { 10911, 10, -4 }, { -1936, 10, -4 }, { 8003, 10, -4 }, { -8622, 10, -4 }, { -5206, 10, -4 }, { 7644, 10, -4 }, { 4955, 10, -4 }, { -9465, 10, -4 }, { -20805, 10, -4 }, { -6453, 10, -4 }, { 10471, 10, -4 }, { -1512, 10, -4 }, { 1092, 10, -4 }, { -16747, 10, -4 }, { -15068, 10, -4 }, { -3114, 10, -4 }, { -18556, 10, -4 }, { 10703, 10, -4 }, { 20154, 10, -4 }, { 2482, 10, -4 }, { 18661, 10, -4 }, { 13578, 10, -4 }, { -16506, 10, -4 }, { -17296, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0443F36700000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 96167, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 71123, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18333734611029258050", "10076449 9 17418373593473414993", "10595046 47 18408324363767523762", "10674148 151 12612754618431703645", "11315181 36 18409453592199894955", "11456790 92 11963395120257726415", "11672396 167 18266455400786307578", "12664476 115 17846494834296333304", "12838862 33 18339066134670425771", "13914758 101 16515684407966174893", "14251764 18 18408044013913585944", "14251764 46 17675924296079226235", "14344974 52 17275097375898404208", "14444916 359 8718826492282629809", "1454969 45 18343581832819748919", "15419008 47 17346598569713579888", "15461852 350 17989204880460270407", "16087824 20 18271523088960155073", "1818759 1 9727638315166915980", "20105231 36 11743833677703908693", "21095086 128 14117799115405834543", "23559900 14 18340201981616057305", "24771293 8 18059582347969648577", "335352 9 18412821396558333111", "3633792 109 17458904830246477515", "4017518 198 16630526250283656943", "4073 2 18187654608881923714", "4093350 32 14924214993754743889", "4325135 7 18202002127105144886", "45377200 153 14692274189050055623", "54039377 194 17774995861338752583", "5486654 2 18343584040222319339", "57035037 87 17749103366835579557", "6009941 240 17095246926054003779", "6691757 9 18131360726347570611", "67123 10 18113899368837201371" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 55148, 10, -2 }, { 3121, 10, -2 }, { 231, 10, -2 }, { 105, 10, -2 }, { 1742, 10, -2 }, { 88, 10, -2 }, { -7, 10, -2 }, { 632, 10, -2 }, { -975, 10, -2 }, { -173, 10, -2 }, { 53, 10, -2 }, { 2, 10, -2 }, { 25, 10, -2 }, { -174, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1133757, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3188, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 5, 41, 48, 30, 15, 25, 20, 63, 23, 26, 9, 19, 44, 6, 38, 34, 14, 53, 55, 21, 66, 42, 22, 35, 51, 49, 10, 16, 47, 33, 37, 36, 54, 68, 7, 52, 12, 28, 1, 32, 65, 29, 45, 3, 58, 40, 60, 13, 27, 43, 46, 39, 24, 17, 70, 59, 64, 4, 56, 62, 61, 11, 31, 67, 2, 57, 8, 18, 50, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "38", "1 -0.18", "10 -0.55", "11 -0.62", "12 0.28", "13 0.28", "14 0.08", "15 0.12", "16 0.08", "17 0.28", "18 -0.15", "19 0.18", "2 -0.33", "20 -0.15", "21 0.57", "22 0.29", "23 0.28", "24 0.41", "25 -0.15", "26 0.09", "27 -0.15", "28 0.16", "29 0.63", "3 -0.36", "35 0.15", "36 0.15", "37 0.37", "38 0.4", "4 -0.68", "41 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.36", "6 -0.68", "7 -0.57", "8 -0.65", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 11, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 10 donor", "1 11 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 8 9 29 anion", "6 11 24 25 26 27 28 rings", "6 14 15 16 18 19 20 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }